3,5-dimethyl-1-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-1H-pyrazole

• ChemBase编号: 758647
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(n2nc(cc2C)C)C1)C
• Canonical SMILES: Cc1cc(N2CC(C2)n2nc(cc2C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6/c1-10-7-16(23-17(18-10)13(4)14(5)20-23)21-8-15(9-21)22-12(3)6-11(2)19-22/h6-7,15H,8-9H2,1-5H3
• InChIKey: LEDHEUARRPZBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)pyrazole
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0722084
• LogD (pH = 7.4): 2.0751858
• Log P: 2.0752237
• 摩尔折射率: 112.1145 cm^3
• 极化性: 33.452595 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.34
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2